While in principle exact, Kohn–Sham density functional theory—the workhorse of
computational chemistry—must rely on approximations for the exchange–correlation …

This is a comprehensive review of the strong-interaction limit of density functional theory. It
covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact …

Optimal transportation, modelling and numerical simulation Optimal transportation, modelling
and numerical simulation Abstract We present an overviewof the basic theory, modern optimal …

We introduce a simple, accurate, and extremely efficient method for numerically solving
multimarginal optimal transport (MMOT) problems arising in density functional theory. The …

The Strictly Correlated Electrons (SCE) limit of the Levy–Lieb functional in Density
Functional Theory (DFT) gives rise to a symmetric multi-marginal optimal transport problem …

Most common optimal transport (OT) solvers are currently based on an approximation of
underlying measures by discrete measures. However, it is sometimes relevant to work only …

We demonstrate the relevance of an algorithm called generalized iterative scaling (GIS) or
simultaneous multiplicative algebraic reconstruction technique (SMART) and its rescaled …

In this work, we construct a novel numerical method for solving the multimarginal optimal
transport problems with Coulomb cost. This type of optimal transport problem arises in …

Noncovalent interactions (NCIs) play a crucial role in biology, chemistry, material science,
and everything in between. To improve pure quantum-chemical simulations of NCIs, we …

We propose a numerical algorithm for computing approximately optimal solutions of the
matching for teams problem. Our algorithm is efficient for problems involving a large number …